55 citations · 199 across the 13 of their papers we have counts for
14 papers
Predicting core-level X-ray photoemission spectra of oxide surfaces from first principles -- a case study for SnO
Wenxuan Cai, Stefan Kucharski, Chris Blackman +2
X-ray photoemission spectroscopy (XPS) is a powerful technique to gain insight into the chemical properties of oxide surfaces. However, the interpretation of XPS spectra is notorio…
Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
Marta Berholts, Tanel Käämbre, Arvo Tõnisoo +3
The -Self-Consistent-Field (SCF) method permits calculations of core electron binding energies in materials and molecules at a modest computational cost. However, it has been…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Combining the -Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids
Juhan Matthias Kahk, Johannes Lischner
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the -Self-Consistent-Field method bas…
Combining time-dependent density functional theory and the SCF approach for accurate core-electron spectra
Marcus Annegarn, Juhan Matthias Kahk, Johannes Lischner
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely…
Plasmon-induced hot carriers from interband and intraband transitions in large noble metal nanoparticles
Hanwen Jin, Juhan Matthias Kahk, Dimitrios A. Papaconstantopoulos +2
Hot electrons generated from the decay of localized surface plasmons in metallic nanostructures have the potential to transform photocatalysis, photodetection and other optoelectro…
Predicting Core Electron Binding Energies in Elements of the First Transition Series Using the -Self-Consistent-Field Method
Juhan Matthias Kahk, Johannes Lischner
The -Self-Consistent-Field (SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for…
Lifetime effects and satellites in the photoelectron spectrum of tungsten metal
Curran Kalha, Laura E. Ratcliff, Julio J. Gutiérrez Moreno +10
Tungsten is an important and versatile transition metal and has a firm place at the heart of many technologies. A popular experimental technique for the characterisation of tungste…
Layer-Resolved Many-Electron Interactions in Delafossite PdCoO2 from Standing-Wave Photoemission Spectroscopy
Qiyang Lu, Henrique Martins, J. Matthias Kahk +7
When a three-dimensional material is constructed by stacking different two-dimensional layers into an ordered structure, new and unique physical properties can emerge. An example i…
Core Electron Binding Energies in Solids from Periodic All-Electron -Self-Consistent-Field Calculations
Juhan Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer +2
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the -S…
Frontier Orbitals and Quasiparticle Energy Levels in Ionic Liquids
J. Matthias Kahk, Ivar Kuusik, Vambola Kisand +2
Room temperature ionic liquids play an important role in many technological applications and a detailed understanding of their frontier molecular orbitals is required to optimize i…
Generation of plasmonic hot carriers from d-bands in metallic nanoparticles
Lara Román Castellanos, Juhan Matthias Kahk, Ortwin Hess +1
We present an approach to master the well-known challenge of calculating the contribution of d-bands to plasmon-induced hot carrier rates in metallic nanoparticles. We generalise t…
Accurate absolute core-electron binding energies of molecules, solids and surfaces from first-principles calculations
J. Matthias Kahk, Johannes Lischner
Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, th…
The role of spin-orbit coupling in the electronic structure of IrO
Pranab Kumar Das, Jagoda Sławińska, Ivana Vobornik +15
The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combini…